(5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C30H34N6O2S — CID 86278974

About (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 86278974) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 86278974
• Molecular Formula: C30H34N6O2S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.25
• IUPAC Name: (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• SMILES: Cc1cc(-c2ncnc3ccc(/C=C4\SC(N5CCOCC5)=NC4=O)cc23)ccc1N1CCN(C(C)C)CC1
• InChI: InChI=1S/C30H34N6O2S/c1-20(2)34-8-10-35(11-9-34)26-7-5-23(16-21(26)3)28-24-17-22(4-6-25(24)31-19-32-28)18-27-29(37)33-30(39-27)36-12-14-38-15-13-36/h4-7,16-20H,8-15H2,1-3H3/b27-18-
• InChIKey: OSBZCPTUXDAHPH-IMRQLAEWSA-N
• XLogP: 4.44
• TPSA: 74.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 86278974) is (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is Cc1cc(-c2ncnc3ccc(/C=C4\SC(N5CCOCC5)=NC4=O)cc23)ccc1N1CCN(C(C)C)CC1.

What is the InChIKey of (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The InChIKey is OSBZCPTUXDAHPH-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-20(2)34-8-10-35(11-9-34)26-7-5-23(16-21(26)3)28-24-17-22(4-6-25(24)31-19-32-28)18-27-29(37)33-30(39-27)36-12-14-38-15-13-36/h4-7,16-20H,8-15H2,1-3H3/b27-18-.

What are the key properties of (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

(5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 542.71 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[3-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 86278974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).